3-[(4-ethoxyphenyl)sulfamoyl]-4-methylbenzoic acid

• ChemBase ID: 228583
• Molecular Formular: C16H17NO5S
• Molecular Mass: 335.37488
• Monoisotopic Mass: 335.08274365
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C16H17NO5S/c1-3-22-14-8-6-13(7-9-14)17-23(20,21)15-10-12(16(18)19)5-4-11(15)2/h4-10,17H,3H2,1-2H3,(H,18,19)
• InChIKey: WSKKSNHVFSBNIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethoxyphenyl)sulfamoyl]-4-methylbenzoic acid
• IUPAC Traditional name: 3-[(4-ethoxyphenyl)sulfamoyl]-4-methylbenzoic acid
• Synonyms: 3-(4-Ethoxy-phenylsulfamoyl)-4-methyl-benzoic acid

Database IDs

• MDL Number: MFCD02712024
• PubChem SID: 164284493
• PubChem CID: 2329641

CALCULATED PROPERTIES

• Acid pKa: 3.973856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.295698
• LogD (pH = 7.4): -0.40128213
• Log P: 2.831052
• Molar Refractivity: 86.3994 cm^3
• Polarizability: 33.68295 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.78

Product Information

• Purity: 95%